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MDPI-ZINC01728837

 MMsINC code: MMs02176103
Type: Neutral
Formula: C8H6O
SMILES:   O=C1Cc2c1cccc2
InChI:   InChI=1/C8H6O/c9-8-5-6-3-1-2-4-7(6)8/h1-4H,5H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.2859 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 118.135 g/mol  logS: -1.87366  SlogP: 1.42537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0309218  Sterimol/B1: 2.39234  Sterimol/B2: 2.39576  Sterimol/B3: 3.19672
  Sterimol/B4: 4.701  Sterimol/L: 8.84934 
 
 Surface and Volume Properties
  Accessible surface: 292.681  Positive charged surface: 124.515  Negative charged surface: 125.352  Volume: 120.5
  Hydrophobic surface: 234.335  Hydrophilic surface: 58.346
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.